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	hartrees
Energy at 0K	-321.538344
Energy at 298.15K	-321.545062
HF Energy	-321.538344
Nuclear repulsion energy	274.618524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3060	5.92
2	A'	3367	3025	10.28
3	A'	3316	2979	41.77
4	A'	3190	2866	10.96
5	A'	2022	1817	481.92
6	A'	1913	1719	113.72
7	A'	1857	1668	25.73
8	A'	1592	1430	7.74
9	A'	1553	1395	22.10
10	A'	1548	1391	63.32
11	A'	1514	1360	3.09
12	A'	1352	1215	82.10
13	A'	1252	1125	30.97
14	A'	1075	966	0.90
15	A'	1043	937	19.01
16	A'	951	855	3.08
17	A'	844	759	5.59
18	A'	635	571	1.48
19	A'	587	528	4.22
20	A'	509	458	4.99
21	A"	3214	2888	11.14
22	A"	1336	1200	0.00
23	A"	1157	1040	3.90
24	A"	1114	1001	7.74
25	A"	960	863	31.34
26	A"	892	802	35.22
27	A"	675	607	1.85
28	A"	409	368	3.39
29	A"	340	305	2.67
30	A"	87	78	0.03

Atom	x (Å)	y (Å)	z (Å)
N1	-1.246	0.403	0.000
C2	0.000	1.078	0.000
C3	1.249	0.275	0.000
C4	1.219	-1.045	0.000
C5	-0.081	-1.781	0.000
C6	-1.263	-0.854	0.000
O7	0.030	2.266	0.000
H8	2.164	0.837	0.000
H9	2.127	-1.623	0.000
H10	-0.155	-2.437	0.866
H11	-2.234	-1.329	0.000
H12	-0.155	-2.437	-0.866

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.4175	2.4987	2.8591	2.4754	1.2571	2.2583	3.4378	3.9346	3.1636	1.9940	3.1636
C2	1.4175		1.4846	2.4478	2.8602	2.3082	1.1886	2.1771	3.4374	3.6237	3.2841	3.6237
C3	2.4987	1.4846		1.3204	2.4493	2.7542	2.3345	1.0737	2.0912	3.1749	3.8347	3.1749
C4	2.8591	2.4478	1.3204		1.4946	2.4894	3.5180	2.1058	1.0760	2.1396	3.4646	2.1396
C5	2.4754	2.8602	2.4493	1.4946		1.5019	4.0488	3.4493	2.2138	1.0891	2.1992	1.0891
C6	1.2571	2.3082	2.7542	2.4894	1.5019		3.3773	3.8215	3.4757	2.1176	1.0809	2.1176
O7	2.2583	1.1886	2.3345	3.5180	4.0488	3.3773		2.5682	4.4182	4.7861	4.2487	4.7861
H8	3.4378	2.1771	1.0737	2.1058	3.4493	3.8215	2.5682		2.4603	4.1049	4.9024	4.1049
H9	3.9346	3.4374	2.0912	1.0760	2.2138	3.4757	4.4182	2.4603		2.5729	4.3703	2.5729
H10	3.1636	3.6237	3.1749	2.1396	1.0891	2.1176	4.7861	4.1049	2.5729		2.5097	1.7322
H11	1.9940	3.2841	3.8347	3.4646	2.1992	1.0809	4.2487	4.9024	4.3703	2.5097		2.5097
H12	3.1636	3.6237	3.1749	2.1396	1.0891	2.1176	4.7861	4.1049	2.5729	1.7322	2.5097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	118.840	N1	C2	O7	119.867
N1	C6	C5	127.366	N1	C6	H11	116.846
C2	N1	C6	119.190	C2	C3	C4	121.428
C2	C3	H8	115.713	C3	C2	O7	121.293
C3	C4	C5	120.819	C3	C4	H9	121.196
C4	C3	H8	122.859	C4	C5	C6	112.357
C4	C5	H10	110.837	C4	C5	H12	110.837
C5	C4	H9	117.985	C5	C6	H11	115.788
C6	C5	H10	108.587	C6	C5	H12	108.587
H10	C5	H12	105.359

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)

using model chemistry: HF/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.528
2	C	0.698
3	C	-0.272
4	C	-0.153
5	C	-0.427
6	C	0.118
7	O	-0.526
8	H	0.232
9	H	0.217
10	H	0.215
11	H	0.210
12	H	0.215

	x	y	z	Total
	1.470	-6.015	0.000	6.192
CHELPG
AIM
ESP

	x	y	z
x	7.243	0.482	0.000
y	0.482	12.113	0.001
z	0.000	0.001	4.098

<r²>	176.816
(<r²>)^1/2	13.297

All results from a given calculation for C5H5NO (2(5H)-Pyridinone)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₅H₅NO (2(5H)-Pyridinone)